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Chemistry

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Also known as: 66163-79-9, Einecs 266-205-4, Einecs 268-528-6, Schembl4190569, Dtxsid10984640, (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, compound with n,n'-dibenzylethylenediamine

Molecular Formula

C₃₃H₃₇N₅O₆S₂

Molecular Weight

663.8 g/mol

InChI Key

JZLUDZCHWAMNDD-OALZAMAHSA-N

1 2D Structure

Cephapirin Benzathine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine

2.1.2 InChI

InChI=1S/C17H17N3O6S2.C16H20N2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t13-,16-;/m1./s1

2.1.3 InChI Key

JZLUDZCHWAMNDD-OALZAMAHSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66163-79-9

2. Einecs 266-205-4

3. Einecs 268-528-6

4. Schembl4190569

5. Dtxsid10984640

6. (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, Compound With N,n'-dibenzylethylenediamine

7. 68121-47-1

8. (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, Compound With N,n'-bis(phenylmethyl)ethylenediamine (1:1)

9. 3-[(acetyloxy)methyl]-7-({1-hydroxy-2-[(pyridin-4-yl)sulfanyl]ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid--n~1~,n~2~-dibenzylethane-1,2-diamine (1/1)

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₇N₅O₆S₂
Molecular Weight	663.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	15
Exact Mass	663.21852626 g/mol
Monoisotopic Mass	663.21852626 g/mol
Topological Polar Surface Area	201 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	878
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2